tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

C43H52N6O4 — CID 170616756

About tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 170616756) has the molecular formula C43H52N6O4 and a molecular weight of 716.93 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 170616756
• Molecular Formula: C43H52N6O4
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.41
• IUPAC Name: tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: C[C@H](C1CCN(C(=O)OC(C)(C)C)CC1)N1CCN(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CC1
• InChI: InChI=1S/C43H52N6O4/c1-31(34-20-22-49(23-21-34)42(50)53-43(2,3)4)47-24-26-48(27-25-47)35-16-17-36-38(28-35)46(5)45-40(36)37-18-19-39(51-29-32-12-8-6-9-13-32)44-41(37)52-30-33-14-10-7-11-15-33/h6-19,28,31,34H,20-27,29-30H2,1-5H3/t31-/m1/s1
• InChIKey: LWKZPCDXKFXIOS-WJOKGBTCSA-N
• XLogP: 7.95
• TPSA: 85.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 170616756) is tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is C[C@H](C1CCN(C(=O)OC(C)(C)C)CC1)N1CCN(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CC1.

What is the InChIKey of tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is LWKZPCDXKFXIOS-WJOKGBTCSA-N. The full InChI is InChI=1S/C43H52N6O4/c1-31(34-20-22-49(23-21-34)42(50)53-43(2,3)4)47-24-26-48(27-25-47)35-16-17-36-38(28-35)46(5)45-40(36)37-18-19-39(51-29-32-12-8-6-9-13-32)44-41(37)52-30-33-14-10-7-11-15-33/h6-19,28,31,34H,20-27,29-30H2,1-5H3/t31-/m1/s1.

What are the key properties of tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 716.93 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170616756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).